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New potential-energy functions for Cu, Ag and Au solids and their applications to computer simulations on metallic surfaces
journal contributionposted on 2023-06-07, 19:29 authored by Xinhou Liu, Zhen Zhen, Hazel CoxHazel Cox, J N Murrell
A set of potential energy functions for noble metals: copper, silver and gold crystals has been derived. New potential energy functions reproduce not only bulk properties, including elastic constants, phonon dispersion curves, cohesive energies, etc., but also surface behaviors of the metals. New potential energy functions have been used to simulate the surface properties of the three noble metals, computer simulations are in good agreement with experimental results.
JournalScience in China, Series B: Chemistry
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- Chemistry Publications
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